1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol

C26H32F3N7O3 — CID 118881289

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H32F3N7O3/c1-30-15-20(37)16-39-21-6-4-5-17(11-21)24-33-22(35(2)18-7-9-38-10-8-18)12-23(34-24)36(3)19-13-31-25(32-14-19)26(27,28)29/h4-6,11-14,18,20,30,37H,7-10,15-16H2,1-3H3
InChIKeyWBXGQTGGVJAPHW-UHFFFAOYSA-N
MW547.58 g/mol
LogP3.29
Rot. Bonds10

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881289) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881289
Molecular FormulaC26H32F3N7O3
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H32F3N7O3/c1-30-15-20(37)16-39-21-6-4-5-17(11-21)24-33-22(35(2)18-7-9-38-10-8-18)12-23(34-24)36(3)19-13-31-25(32-14-19)26(27,28)29/h4-6,11-14,18,20,30,37H,7-10,15-16H2,1-3H3
InChIKeyWBXGQTGGVJAPHW-UHFFFAOYSA-N
XLogP3.29
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881289) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is WBXGQTGGVJAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-30-15-20(37)16-39-21-6-4-5-17(11-21)24-33-22(35(2)18-7-9-38-10-8-18)12-23(34-24)36(3)19-13-31-25(32-14-19)26(27,28)29/h4-6,11-14,18,20,30,37H,7-10,15-16H2,1-3H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 547.58 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).